2,3-dichlorobenzonitrile

• ChemBase ID: 52367
• Molecular Formular: C7H3Cl2N
• Molecular Mass: 172.01142
• Monoisotopic Mass: 170.96425446
• SMILES: C(#N)c1c(c(ccc1)Cl)Cl
• Canonical SMILES: N#Cc1cccc(c1Cl)Cl
• InChI: InChI=1S/C7H3Cl2N/c8-6-3-1-2-5(4-10)7(6)9/h1-3H
• InChIKey: OHDYZVVLNPXKDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dichlorobenzonitrile
• IUPAC Traditional name: 2,3-dichlorobenzonitrile
• Synonyms: 2,3-Dichlorobenzonitrile; 2,3-Dichlorophenyl cyanide; 2,3-Dichlorobenzonitrile; 2,3-二氯苯腈; 2,3-二氯苯甲腈

Database IDs

• CAS Number: 6574-97-6
• EC Number: 000-000-0
• MDL Number: MFCD00016372
• Beilstein Number: 2438753
• PubChem SID: 24874647; 162057130
• PubChem CID: 736567

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0374312
• LogD (pH = 7.4): 3.0374312
• Log P: 3.0374312
• Molar Refractivity: 41.3892 cm^3
• Polarizability: 15.981262 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50-52°C; 60-64 °C(lit.); 60-65°C; 61-63°C
• Boiling Point: 114°C/6mm; 114°C/6mm

Safety Information

• Storage Warning: TOXIC; Toxic
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22; 20/21/22-36/37/38
• Safety Statements: 22-26-36/37/39-45; 9-26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332; H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: Cl2C6H3CN

DETAILS

Sigma Aldrich - 527793

Packaging
1, 5 g in glass bottle
Application
Reactant involved in:
• Nucleophilic aromatic fluorination1
• Reactions with magnesium amides for synthesis of carboxamides2
• Suzuki-Miyaura coupling reactions3